N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-N'-isobutyrylthiourea

Details

• Internal ID: 4bf136c9-c476-4c71-a0e2-2d739b6e1e96
• Taxonomy: Organoheterocyclic compounds > Benzoxazoles
• IUPAC Name: N-[[2-(5-bromopyridin-3-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
• SMILES (Canonical): CC(C)C(=O)NC(=S)NC1=CC2=C(C=C1)OC(=N2)C3=CC(=CN=C3)Br
• SMILES (Isomeric): CC(C)C(=O)NC(=S)NC1=CC2=C(C=C1)OC(=N2)C3=CC(=CN=C3)Br
• InChI: InChI=1S/C17H15BrN4O2S/c1-9(2)15(23)22-17(25)20-12-3-4-14-13(6-12)21-16(24-14)10-5-11(18)8-19-7-10/h3-9H,1-2H3,(H2,20,22,23,25)
• InChI Key: PVJITVCVJCHHIP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₅BrN₄O₂S
• Molecular Weight: 419.30 g/mol
• Exact Mass: 418.00991 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• N-[[2-(5-bromopyridin-3-yl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
• N-{[2-(5-bromopyridin-3-yl)-1,3-benzoxazol-5-yl]carbamothioyl}-2-methylpropanamide
• STK389920
• AKOS000460252
• AP-970/43337283

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	-	0.6091	60.91%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5411	54.11%
OATP2B1 inhibitior	-	0.8552	85.52%
OATP1B1 inhibitior	+	0.9012	90.12%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9637	96.37%
P-glycoprotein inhibitior	-	0.5387	53.87%
P-glycoprotein substrate	-	0.7505	75.05%
CYP3A4 substrate	+	0.5402	54.02%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8703	87.03%
CYP3A4 inhibition	+	0.5280	52.80%
CYP2C9 inhibition	+	0.7999	79.99%
CYP2C19 inhibition	+	0.8980	89.80%
CYP2D6 inhibition	-	0.8988	89.88%
CYP1A2 inhibition	+	0.8897	88.97%
CYP2C8 inhibition	+	0.7250	72.50%
CYP inhibitory promiscuity	+	0.9091	90.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7810	78.10%
Carcinogenicity (trinary)	Non-required	0.4810	48.10%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.9737	97.37%
Skin irritation	-	0.7843	78.43%
Skin corrosion	-	0.9427	94.27%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9149	91.49%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8795	87.95%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6014	60.14%
Acute Oral Toxicity (c)	III	0.7178	71.78%
Estrogen receptor binding	+	0.7321	73.21%
Androgen receptor binding	+	0.8481	84.81%
Thyroid receptor binding	+	0.6888	68.88%
Glucocorticoid receptor binding	+	0.6473	64.73%
Aromatase binding	+	0.7118	71.18%
PPAR gamma	+	0.5920	59.20%
Honey bee toxicity	-	0.9053	90.53%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8607	86.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293277	O15118	Niemann-Pick C1 protein	99.16%	81.11%
CHEMBL3401	O75469	Pregnane X receptor	95.47%	94.73%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	95.07%	87.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.80%	94.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	93.41%	92.29%
CHEMBL1951	P21397	Monoamine oxidase A	90.99%	91.49%
CHEMBL2039	P27338	Monoamine oxidase B	90.05%	92.51%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	89.81%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.56%	90.71%
CHEMBL4822	P56817	Beta-secretase 1	88.97%	97.35%
CHEMBL3085	P43003	Excitatory amino acid transporter 1	88.54%	94.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.45%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.93%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.98%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.92%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.51%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.74%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.73%	96.00%
CHEMBL1811	P34995	Prostanoid EP1 receptor	85.69%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.03%	86.33%
CHEMBL4530	P00488	Coagulation factor XIII	84.51%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.17%	99.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.26%	94.42%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.25%	85.30%
CHEMBL3308	P55212	Caspase-6	80.69%	97.56%
CHEMBL308	P06493	Cyclin-dependent kinase 1	80.51%	91.73%

Plants that contains it

• Fagopyrum esculentum

Cross-Links

• PubChem: 3776655
• NPASS: NPC225098